Hello,
Please find the attached script file (Ni111.sh).
I have already attached the input and output files. The links of the same are
as follows:
input (Ni(111)):
https://drive.google.com/file/d/1PPb6PvDpJECKrtNUSL8RzI73V7XL1zSW/view?usp=drive_link
output1:
https://drive.google.com/file/d/1Hb5mqXD5Wr3jpE81Aww7v0h_Uqa96bX4/view?usp=drive_link
input2:-----> used for restarting
https://drive.google.com/file/d/1VeHWLRoAoP7iVAvEAtCCQZrEit2N4eZZ/view?usp=drive_link
output2afterrestarting:
https://drive.google.com/file/d/12suf8CbOun1JpA_vewfQJgApD05QotpC/view?usp=drive_link
The file size is more than 200kB so I have to upload it through link.
Thanking you
Suraj
#!/bin/bash
#SBATCH -J Ni111 # name of the job
#SBATCH -p medium # name of the partition: available
options "medium or large"
#SBATCH -n 40 # no of processes or tasks
#SBATCH --cpus-per-task=1 # no of threads per process or task
#SBATCH -t 72:00:00 # walltime in HH:MM:SS, max value 72:00:00
#SBATCH --mem-per-cpu=13000M # specifies Minimum 6000MB memory required
per allocated CPU. It is optional.
module load compiler/openmpi/5.0.3
module load apps/quantum_espresso/6.8/intel
mpirun -bootstrap slurm -n 40 pw.x -in Ni111.in |tee Ni111.out
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